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N-(Tert-Butoxycarbonyl)Glycine
CAS: 4530-20-5 | C7H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4530-20-5
Molecular Formula:
C7H13NO4
Molecular Mass:
175.18 g/mol
Names and Synonyms:
N-(Tert-Butoxycarbonyl)Glycine
2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetic acid
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-
Glycine, N-carboxy-, N-tert-butyl ester
N-[(1,1-Dimethylethoxy)carbonyl]glycine
N-t-Butyloxycarbonylglycine
Nα-tert-Butyloxycarbonylglycine
N-[(tert-Butyloxy)carbonyl]glycine
N-(tert-Butoxycarbonyl)glycine
(tert-Butoxycarbonyl)aminoacetic acid
N-BOC-glycine
2-(tert-Butoxycarbonylamino)acetic acid
NSC 127669
N-[[(1,1-Dimethylethyl)oxy]carbonyl]glycine
N-tert-Butoxycarbonyl-2-aminoacetic acid
Boc-L-glycine
(tert-Butoxycarbonyl)glycine
Boc-glycine
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCC(=O)O
InChI:
InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
Key Properties
Melting Point
879 °C @ Solvent: Ethyl acetate, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.18399999999997 g/mol | RDKit | |
| 175.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VRPJIFMKZZEXLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 879 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 0.8001000000000003 | RDKit |
| Molar Refractivity | 43.40460000000001 | RDKit |
